Molecule

ID:100601

General Information
Structure
MolImage
Molecular Formula
C₉H₈F₃NO₂
Molecular Mass
219.1605296
Exact Mass
219.05071316
Charge
0
InChI
InChI=1S/C9H8F3NO2/c1-2-15-8(14)6-4-3-5-13-7(6)9(10,11)12/h3-5H,2H2,1H3
InChIKey
UNDXNPHDXSFEAE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cccnc1C(F)(F)F
Isomeric Smiles
n1c(c(ccc1)C(=O)OCC)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.3795564
LogD (pH = 7.4)
2.3795571
Log P
2.3795571
Molar Refractivity
46.2767
Polarizability
17.043554
Polar Surface Area
39.19
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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